MoDeNa aims at developing, demonstrating and assessing an easy-to-use multi-scale software-modelling framework application under an open-source licensing scheme that delivers models with feasible computational loads for process and product design of complex materials. The use of the software will lead to novel research and development avenues that fundamentally improve the properties of these nanomaterials. As an application case we consider polyurethane foams (PU), which is an excellent example of a large turnover product produced in a variety of qualities and of which the properties are the result of designing and controlling the material structure on all levels of scale, from the molecule to the final product. Polyurethanes are used in furniture, automotive, coatings, construction, thermal insulation and footwear, which are the most important industry sectors. Tailoring these properties requires understanding and detailed modelling of the fundamental material behaviour on all scales. An open-source software-suite will be constructed that logically interlinks scale and problem specific software of our university groups, using a software orchestrator that communicates information utilizing our proposed new communication standard in both directions, namely upwards to the higher scale and downwards to the lower scale. This feature is unique, enabling the solution of complex material design problems. By that this project contributes to strengthening the European leadership in design and production of nanocomposite materials with functional properties in general. It will also contribute to strengthening European SME positions in the development of computationally intensive simulation software. Finally, it will contribute to making production processes more efficient by combining scale-specific software tools thereby decreasing the time-to-market. This will enable the exploration of many more alternatives eventually leading to improved products and processes.

The Action is a trans-domain project on the frontiers of nano-chemistry and biomedicine. The main idea is to improve existing therapies, and to find new therapeutic approaches where none exist, by employing novel “smart” nanomaterials – dendrimers.
The main objective of the Action is to build a multidisciplinary European network, devoted to the development of novel dendrimers and novel applications, that can compete internationally within this emerging field. This will be achieved by supporting meetings, short-term scientific missions, workshops, training schools and conferences. Successful drug design is not likely to be achieved by a single research group; interdisciplinary co-operation is needed, in particular between biologists and chemists. The success of the network will require free communication among members about their current activities, allowing best practice to be disseminated and materials to be exchanged among the collaborating groups.
The COST Action will be a breakthrough event in the dendrimer field for European researchers. It will strengthen European efforts in the face of North American, Australian and Asiatic competition. A COST Action appears to be the best instrument to support these activities. All research groups involved in this Action have financial support for their research, but networking is needed.

Several actual biotechnological approaches require the use of biocompatible and biodegradabile polymeric materials with specific morphological-structural properties defined at the micro and mesoscopic level. The requirements of proper characteristics like pore size and shape, degree of porosity and interconnectivity as well as time and rate of degradation are among the most demanding
challenges that new biotechnologies issue to materials science. The control of porosity and degradation rate is particularly
important for materials used as scaffold for tissues repair and for controlled drug delivery. For these applications, among the most
promising in biomedicine, material engineering plays a key role in view of the complexity and multiplicity of functions and the strict
requirements needed. Main issues are related not only to biological (biocompatibility and toxicity) properties but also to the
optimization of chemical-physical and morphological characteristics of materials used nowadays in biomedical field. This requires a
better investigation on the existing correlations between material structural and morphological organization and chemical-physical
properties combined with the development of novel technologies able to produce materials with controlled morphological and
structural characteristics.
The aim of this project is to explore the possibility to realize degradable polymeric matrices in the form of thin sheets and
microparticles with well defined porosity in terms of degree of voids, pore interconnection and size as well as with defined
degradation rate. The technique of choice to produce these matrices is based on thermally induced phase separation starting from
polymers widely used in biomedical field. In particular, porous poly(L-lactide) (PLLA) matrices will be produced by cooling
polymer/dioxane/water solutions, on the base of a protocol already tested in the literature. The control of pore size, degree of void
and interconnectivity will be achieved by tailoring the composition of the starting solution and by controlling the thermal history of the system. A theoretical and experimental systematic study of thermodynamic and kinetic aspects governing the separation process
will lead to the elaboration of predictive models, able to support and guide the testing, and to define thermodynamic and kinetic
parameters that control the process in order to extend the technology to several polymer-solvent systems. The scope is to engineer
both thin sheets (2mm) with highly interconnected pores with a diameter larger than 20 μm for tissue engineering applications and
microparticles with pores of small size (lower then 3 μm) and close porosity to encapsulate active principles.

The practice of adding micron sized inorganic filler particles to reinforce polymeric materials can be traced back to the early years of the composite industry. The design of such conventional composites has been focused on maximizing the interaction between the polymer matrix and the filler. This is commonly achieved by shrinking the filler particles to increase the surface area available for interaction with the matrix.
With the emergence of synthetic methods that can produce nanometer sized fillers,
resulting in an enormous increase of surface area, polymers reinforced with nanoscale particles should show vastly improved properties. Yet, experimental evidence suggests that a simple extrapolation of the design paradigms of conventional composites cannot be used to predict the behaviour of nanocomposites. The origin of these differences between conventional and nanocomposites is still unknown. This, unfortunately, precludes yet any rational design. However, nanomaterials fabricated by dispersing nanoparticles in polymer melts have the potential for performances exceeding
traditional composites by far.
Especially the decrease in viscosity is advantageous for injection-molding operations. It is expected that the developed materials fulfil future demands in precision molding of
thin-walled products with high demands on dimensional stability. One of the thermomechanical properties of a polymer profoundly susceptible by nanofillers is the glass transition temperature. It has been reported that a polymer’s Tg can change by as such as +/-30 °C due to the addition of nanofiller. This is particularly relevant because the
elastic modulus, hardness, conductivity, and various other physical properties change by several orders of magnitude in the vicinity of Tg. Facile tuning of nanocomposite Tg could thus allow us to control the usable temperature range of these materials.
This project aims at overcoming these deficiencies by a twofold strategy.
First of all, multi-scale modelling nowadays complements experiments to elucidate structure-property relationships. The goal is to develop, implement and validate
methods to compute the mechanical, thermochemical and flow behaviour of nano-filled polymeric materials – based on the chemistry of selected model systems. It is indispensable to combine all scales of modelling since it is well known that materials’ properties depend critically on processes occurring some orders of magnitude below the macroscale which is in particular valid for nano-filled polymers.
The second part, the project brings together all necessary partners that provide nanoparticles, grafted and ungrafted, and have techniques to disperse them. We start directly with the investigation of semicrystalline (PA6, PBT,…) composites and nanocomposites which are extremely interesting for the automotive industries both for processing (viscosity) and mechanics.
The goal of the project is to increase the competitiveness of European industry, by developing validated predictive models aimed at reducing the efforts required for the development of new materials, including newly emerging nanostructured materials, for flexible production of knowledge-based products. In particular, modelling tools will be developed and applied to understand, design and improve nanocomposite materials.

Objective of this research project is to set up a simulation toll which
allows the design of heterogeneous nanostructured materials with
tailored macroscopic properties. To this aim, in the first stage of the
project, a molecular simulation protocol will be designed base don a
multiscale approach aimed to 1) prediction of the morphology of the
material on a naometric scale (mesoscale), starting form information
available at the atomic and molecular level and 2) predict, on the
basis of the determined morphological aspects, the macroscopic
properties of the material using FEM homogeneization procedures.
The second stage consists in comparing the resulats of the simualtion
procedure with experimentally determined morphological aspects and
macroscopic properties on the materials syntehsized and obtained using
proper processing technologies, with the aim of tuning the predictive
capabilities and consequently, the materials design' efficiency of the
protocol. This innovative approach to the design' of a nanostructured
material based on molecular simulation, as compared
to standard approaches based on macroscopic modeling, has the
advantage of taking into account the structural features of interpahses
(diffuse interfaces in coplymers, polymer/nanofiller interphase regions
in nanocomposites) that often determine dramatic changes in the
macroscopic properties as opposed to often subtle
morphological/structural changes at nanometric level.
The project has been organized in 4 subprojects:
Subproject 1: synthesis and manufacturing of nanostructured materials.
1) nanocopmosites with PES or PET matrix additivated with naoclays
and/or fumed silica naospheres and/or mesoporous silica particles; 2)
systems based on PET/PES block copolymers, additivated or not with
naofillers.
Subproject 2: morphological characterization (AFM, WAXS, SAXS, TEM)
Subproject 3: macroscopic analysis of materials properties (mass
trasport, sorption thermodynamics, thermal properties, mechanical
properties, rheological properties).
Subproject 4: set up of a simulation tool that, based on a multiscale
approach, allows the prediction of morphology/structure of
heterogenoeus nanostructured materials only starting from information
at the atomic and molecular level.Set up and optimization of the
simulation tool will be performed by continuosly comparing the
prediction with the experimental results on the morphology/structure as
well as of the macroscopic functional properties of the materials.
Activity will be mainly focused on widely used polymers and
nanofillers, to verify the impact on the design of low cost materials
for which the use of the property optimization procedure using the
multiscale molecular simulation shoulod guarantee a significant
improvement of functional properties, and hence of the added value,
without the relevant expenses related to standard experimental set up
of the materials.

The main aim of the project is to develop innovative factory of the future with integrated technologies for the preparation of advanced specialty materials based
on industrially important new polymer hybrids and nanocomposites whereby the synthesis and modification of the inorganic phase is achieved through the use of precursors that are to be made easily dispersible in the organic polymer matrix.
The objective-driven approach is the in-process tailoring of materials with successive validation of the approach through on-line characterisation of the process, characteristics and targeted performance of the newly produced nanomaterials.
This project will produce new applicable knowledge to support the transformation industry through the following technological breakthroughs:
1. Developing methodology for sensor based in-line monitoring and control of processing of new multifunctional nanomaterials based on organic polymers and nanofillers.
2. In-situ (inside an extruder) synthesis and functionalisation of nanofillers and hybrids.
3. In-situ grafting of nanofillers in flowing polymer melts and in-process analysis of the
influence of compatibilising agents and processing parameters on dispersion and distribution of nanoparticles
4. Validation of robustness (consistency and reliability) and the successful application
of the processing methodology to the production of new nanocomposite and hybrid
materials and processes through on-line characterization and off-line examination of their characteristic and targeted performance properties.

The aim of the project is to develop new multifunctional material for opto-electronic devices based on solid state lighting sources (SSLS), integrated in several
applications (automotive head-up displays and lighting, public information displays and general lighting) and contemporarily, an integrated
reactive packaging technology suitable for the material developed and cost effective for the
application addressed. The nanostructured composite organic inorganic material developed will consist of a polymeric matrix (organic
acrylate, or hybrid organic inorganic) able to embed different kind of nanoparticles (i.e. metal, metal oxide, semiconductor and rare earth doped metal oxides)
that will confer to the matrix functionalities depending on their own nature and size.
MULTIPRO respond to the concept of the “tailor to made”, material will be which means that the functionalities above described respond to specific needs of the application addressed
in the project which are: automotive head up displays and displays for public information.
Molecular modelling will be the enabling technology to tailor the material in terms of components necessary for the properties desired. The modelling will
cover all aspects of the approach develop in the project; indeed it will be integrated in the pure components preparation, nanoparticles compatibilisation and in
the reactive deposition process. For the last, dedicated SW will be developed.
The approach used in the project represents a breakthrough in electronic packaging because foresees a complete integration between material preparation,
processing and assembling of the final device.
This aim will be reach by means of innovative synthesis routes (decoupling of inorganic and organic polymerisation of the hybrid matrices) which will enable an innovative reactive deposition
technology to be used and integrated directly in the assembling of the final component.
The reactive deposition technology will deposit a “precursor” of the material and contemporarily cure it in the final shape directly on the substrate component. The deposition system will
be a 3D mesoscale maskless direct writing technique for the realization of high aspect ratio 3D microstructures on large areas. Other Direct Write processes
such as Ink Jet are not capable of dealing with the viscous materials (approaching 1000cP) envisaged for use in this project and have size limitations on
the small scale of features created (limit of ca. 100 microns). Non-direct write process such as screen printing cannot write on conformal surfaces and
have resolution limitations approximately a factor of 10x higher than M3D.
Thin film deposition cannot crate high aspect ratio features and cannot deposit PNCs.
The project also consider the exploitation of the developed material and processing with the realization of two demonstrators in the field of integrated optoelectronic devices

In the Third Millennium
"sustainability" is increasingly becoming a key social, political,
scientific and engineering issue. Indeed, there are increasing signs
that
sustainability will become a major new paradigm influencing the society
of
tomorrow and the engineering it requires. With their knowledge of
chemistry and
physics, mass and energy flows, and process technology, chemical
engineers are
in a pre-eminent position to play a major role in implementing
sustainable
development.
The sustainable development,
which can very simply be defined as a process in which one tries not to
take
more from nature than nature can replenish, can be obtained without
sacrificing
the many benefits that modern technology has brought. The only problem
is that
technology respects the imposed constraints. Engineers are asked to do
this by
designing new processes and/or by modifying existing processes aiming
at using
renewable resources and producing by products that can be
returned to the earth.

Process Simulation and
Optimization can play a dramatically important role in the
decision-support system in the
framework of sustainable development by allowing engineers to perform
process
screening and a priori analysis on the feasibility of a given
industrial plant as well as
performing simulation of performances of waste water treatment and air
pollution control. Integration of three fundamental topics (i) steady
state
process simulation, (ii) environmental simulation and (iii) process
control can
give, in the framework of the sustainable development theory, a
solution for a decision-making system in
developed and developing countries.
This long lasting project objective is to transfer the technology of
process simualtion to developing countries by using different tools:
training courses, advanced focused training activities and training on
the job. Scholarships targeted to specific problems are also included
in the project.

MS05

Development of molecular modelling protocols to support clinical activity

The project will exploit the frontiers of molecular modelling
techniques
and taylor to
made approach.
European Union and
the European automotive industry have agreed to demand for the year
2015 fully
(95%) recyclable vehicles, furthermore European Union has agreed an 8%
cut in
emission of a basket of climate change gases, of which CO2
the most important, by 2008-2012.
This project will
exploit nano composite chances to upgrade polymeric material and to get
over
scarce performance problems
Recently,
mesoscale modelling revealed promising development to study solid and
liquid
complex materials. Through mesoscale models solid, liquid
or gaseous materials can be represented using bigger fundamental units
compared
to molecular models, which need higher level of details. Hence
mesoscale
methods can be applied to bigger systems, and time-dimension scales
increased
compared to molecular simulation: in this way is possible to study
complex
liquid, polymeric blends and nano structured materials.
To give a high level of competitiveness to materials
developed throughout the project, polymeric matrix will embed nano
particles which
have already demonstrated to have special properties, thanks to their
nanometrics dimensions.
Actually a few
studies are carried out on this kind of procedures which can
self-generated
parameters they need and none of them on very specific cases.
This project deals with the application of molecualr modelling for the
prediction of material prioperties to be used in the
automotive industryu with particual attention to the rear and front
lamps for automobilers. Modelling is used for guiding experiments and
for the design of the materials.

The present project
will explore nano particles effects in up
grading polymeric materials coming from post industrial rejects,
giving particular attention to interfaces aspects between nano
particles and
matrices, and micro and nano phase behaviour.
The main objective of
this project is the study and development of innovative
tailor made multi component polymeric blends coming from
post-industrial rejects, also via nano particles embedding.
Materials developed will
combine thermal resistance and stability, with transparent aspect and
mechanical resistance, which are basic properties for the applications
we
intend to develop in the field of automotive, buildings and textile.
These are
lighting and car parts by injection moulding (IM), building parts by
extrusion
(EX), and textile by fibre spinning (FS).
Through molecular modelling, the project will
develop an innovative approach to the up grading of material rejects,
which is a
problem not solved yet and remains a great cost in terms of economics
and
environmental aspects. Hence the novel materials developed during this
study
will be eco designed materials in
terms of both tailor to made aspect and
environmental impact.
Recently,
mesoscale modelling revealed promising development to study solid and
liquid
complex materials. Through mesoscale models solid, liquid
or gaseous materials can be represented using bigger fundamental units
compared
to molecular models, which need higher level of details. Hence
mesoscale
methods can be applied to bigger systems, and time-dimension scales
increased
compared to molecular simulation: in this way is possible to study
complex
liquid, polymeric blends and nano structured materials.
Actually a few
studies are carried out on this kind of procedures which can
self-generated
parameters they need and none of them on very specific cases.
The project will
exploit the frontiers of molecular
modelling techniques and tailor to made approach.
European Union and the European automotive industry have agreed to
demand for the year 2015 fully (95%) recyclable vehicles, moreover
others
fields are going to follow these policy. Hence it is necessary to
develop new methods
to upgrade recycled material which now have
too scarce characteristic to fulfil performance required for certain
automotive
application.
This project will explore and exploit nanocomposite chances to
upgrade polymeric material and to get over scarce performance problems.
To give a high level
of competitiveness to the materials developed throughout the project,
polymeric
matrix will embed nano particles which have already demonstrated to
have
special properties, thanks to their nanometrics
dimensions.

The project focuses on modeling and simulation. Specifically,
considered the particular kind
of materials involved in the project, the modeling approach will be at
the atomistic and mesoscale levels. Molecular modeling
methods and techniques, which are part of the consolidated knowledge of
the research groups, are used both directly at atomistic
level and as the starting point for the mesoscale modeling of the
structures of interest.
The systems of interest for this research project are formed by
oligomeric and polymeric materials in which nano space inclusion are
present. Since the dimension of the inclusions are comparable with
molecular dimensions, molecular modeling and molecular
dynamic are generally suitable for investigating the systems of
interest taking into consideration the presence of the nano structures.
The atomistic modeling approach MD and MC techniques will be used for
the determination of binding energies and for the
determination of the morphology of the matrix as well as of barrier
properties such as solubility and diffusion of gases.
In the mesoscale modeling approach suggested, the molecules are defined
on a coarse-grained level as chains of beads. Each bead is
of a certain component type representing covalently bonded groups of
atoms such as given by one or a few monomers of a polymer
chain or layers of silicates. Chemically specific information about the
molecular ensemble enters into the model as parameters such
as the self-diffusion coefficients of the bead-components, the
Flory-Huggins interaction parameters, the bead sizes, and the
molecular architecture (chain length, branching etc.). Subsequently,
the dynamics of the system is described by a set of so-called
functional Langevin equations. In simple terms these are diffusion
equations in the component densities, which take account of the
noise in the system. By means of numerical inversions, the evolution of
the component densities is simulated, starting from an
initially homogeneous mixture in a cube of typical size 100-1000 nm
with periodic boundary conditions.

The project focuses on modelling
and
simulation. Specifically, considered the particular kind of materials
involved
in the project, the modelling approach is at a mesoscale level.
Molecular
modelling methods and techniques, which are part of the consolidated
knowledge
of the research group, are used as the starting point for the modelling
of the
structures of interest at the mesoscale level.
Three
possible approaches are applicable to modelling of the systems of
interest to
this project: (i) the microscopic modelling in which the Newton
equations are
solved in the time domain by using molecular dynamics techniques or the
evolution of the systems in the configurations domain is considered by
means of
Monte Carlo methods, (ii) the macroscopic approaches based on
constitutive
equations such as equations of state and visco-elastic models and (iii)
the
mesoscale approach in which agglomerates and supra molecular structures
are
considered and their interaction with the polymeric substratum are
accounted
for.
The systems
of interest for this research project are formed by a polymeric
material in
which nano space inclusion are present. Since the dimension of the
inclusions
are comparable with molecular dimensions, molecular modelling and
molecular
dynamic are generally suitable for investigating the systems of
interest taking
into consideration the presence of the nano structures.
In the
modelling approach suggested, the molecules are defined on a
coarse-grained
level as chains of beads. Each bead is of a certain component type
representing
covalently bonded groups of atoms such as given by one or a few
monomers of a
polymer chain or layers of silicates.
Chemically
specific information about the molecular ensemble enters into the model
as
parameters such as the self-diffusion coefficients of the
bead-components, the
Flory-Huggins interaction parameters, the bead sizes, and the molecular
architecture (chain length, branching etc.). Subsequently, the dynamics
of the
system is described by a set of so-called functional Langevin
equations. In
simple terms these are diffusion equations in the component densities
which
take account of the noise in the system. By means of numerical
inversions, the
evolution of the component densities is simulated, starting from an
initially
homogeneous mixture in a cube of typical size 100-1000 nm and with
periodic
boundary conditions.
The physico
chemical properties to be given as input to the mesoscale models come
from
either experimental data or from Molecular Dynamics virtual experiments.
By
combining molecular dynamic and mesoscale methods it is possible to
describe
complex systems and obtain results which are very difficult to obtain
with
microscopic and macroscopic modelling.
This
research project will also give useful indications for the developer of
macroscopic models concerning the structure and the structure –
property
relationship.

The project focuses on that part of the
project that investigates the properties of the polymeric film, with
particular
attention to the relationship between microstructure and thermodynamic
and
transport properties of polymeric matrices. This research project is
based on
computer calculations of thermodynamic and transports properties
through
molecular dynamic and molecular mechanic techniques, coupled with Monte
Carlo
simulations in the configuration domain.
This
research is framed in the theoretical - experimental analysis of the
influence
of the flow - enhanced crystallisation in filming of polymers on the
thermodynamic and transports properties of the polymer. Another
research unit
(Bologna) will develop a model based on constitutive equations for
predicting
the permeability of the polymeric film to different chemical species as
a
function of the process conditions during the film production.
Since
materials obtained in different process conditions may have significant
different values of diffusivity and low molecular weight substance
permeability
as a function of molecular parameters such as crystallinity, density,…
The
present study will start considering model situations of polymeric
substances
characterised by (i) different free volume values, (ii) different
functional
groups, and (iii) different matrix dishomogeneity.
These
models are also considered in the research unit of Bologna in the
development
of models not based on molecular modelling. A close collaboration with
the
research unit of Bologna will be established for the development of a
new model
for interfacing the NELF equation to the tangent sphere equation of
state based
on the perturbation theories (PHSCT). Furthermore, the molecular
modelling
performed in this project can be used to validate modelling of the
research
units of Bologna and Napoli on the liquid lattice model for amorphous
and
semi-crystalline polymers.
In a second
phase, the attention will be given to substances directly connected to
the
experimental activities carried out in other research units such as
Salerno and
Palermo, which will, at that time, have characterised completely the
material.
The same methods, techniques and programs as in the previous phase will
be used
in this phase.
The methods
used in the project allow us to run virtual experiments on amorphous,
crystalline and semi - crystalline polymers in different conditions,
some of
them difficult to reach in real experiments.
Molecular
dynamic and Monte Carlo techniques permit to evaluate the energy of the
system
under investigation and consequently, through thermodynamic and
transport
phenomena fundamental relationships, the properties of interest of the
desired
macromolecule. Interesting properties are diffusion coefficient, the
permeability and the sorption and de-sorption kinetic for a wide range
of low
molecular weight gases and vapours.

PRIN60_99MF

Quantum mechanics methods for the determination of thermo physical properties

Quantum mechanics methods based on continuum solvation models are used for the estimation of thermophysical properties for compounds and mixtures of industrial interest. COSMO-RS method is used for direct calcualtion of phase equlibria for mixtures of chloro fluoro hydrocarbons and for the determination of paramters of equations of state, such as SAFT and PHSCT. The equation of state is used at high pressure for the determination of thermophysical properties.

Atomistic simualtion is applied to systems of industrial interest for the estimation of parameters of equations of state. The equation of state is later used for the prediction of thermophysical properties.